NCID-ZINC05085606

MMsINC code: MMs02438950

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₁₀S
• SMILES: S=C(NC1CC(OC(C)C1O)OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C)NC
• InChI: InChI=1/C29H32N2O10S/c1-11-23(33)15(31-28(42)30-3)8-18(40-11)41-17-10-29(38,12(2)32)9-14-20(17)27(37)22-21(25(14)35)24(34)13-6-5-7-16(39-4)19(13)26(22)36/h5-7,11,15,17-18,23,33,35,37-38H,8-10H2,1-4H3,(H2,30,31,42)/t11-,15+,17+,18-,23+,29-/m0/s1

Potential Energy
Epot(MMFF94)=178.942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.645 g/mol
• logS: -5.57857
• SlogP: 1.25957
• Reactive groups: 1

Topological Properties

• Globularity: 0.109699
• Sterimol/B1: 2.34739
• Sterimol/B2: 7.93093
• Sterimol/B3: 7.94229
• Sterimol/B4: 8.19121
• Sterimol/L: 20.0976

Surface and Volume Properties

• Accessible surface: 851.35
• Positive charged surface: 585.976
• Negative charged surface: 265.373
• Volume: 521.875
• Hydrophobic surface: 520.584
• Hydrophilic surface: 330.766

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0